azaconazole_CONF16_water

Title:	azaconazole_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210688
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C12H11Cl2N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

30
azaconazole_CONF16_water
Cl	-0.058943	-0.585211	-2.736060
Cl	4.386996	-0.706458	0.189877
O	-2.241640	-1.374040	-0.881523
O	-2.178071	-0.720492	1.250266
N	-1.459116	1.976419	0.335811
N	-1.894368	2.301388	1.556310
N	0.033145	3.359919	1.100560
C	-1.654181	-0.447846	-0.020706
C	-2.092704	0.954530	-0.456403
C	-0.128670	-0.566259	0.001310
C	-2.330076	-2.577793	-0.134739
C	-2.610853	-2.079528	1.277948
C	0.648556	-0.612918	-1.155135
C	0.547235	-0.554855	1.218128
C	2.033687	-0.660155	-1.107461
C	1.928680	-0.600514	1.296925
C	-0.307750	2.602816	0.088330
C	2.661562	-0.654190	0.125189
C	-0.974010	3.133911	1.964848
H	-3.174231	1.048888	-0.361701
H	-1.834381	1.125285	-1.500404
H	-1.394375	-3.142839	-0.190784
H	-3.131405	-3.188802	-0.546150
H	-3.673841	-2.103468	1.522853
H	-2.064346	-2.643979	2.035081
H	-0.014679	-0.506466	2.139599
H	2.609612	-0.697858	-2.021318
H	2.417809	-0.589927	2.260530
H	0.232205	2.496629	-0.839954
H	-1.033256	3.604944	2.933418

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C13	1.732237
Cl2	C18	1.727437
O3	C11	1.419341
O3	C8	1.394256
O4	C12	1.426550
O4	C8	1.401487
N5	C9	1.439894
N5	N6	1.335914
N5	C17	1.333890
N6	C19	1.306544
N7	C19	1.346267
N7	C17	1.309207
C8	C9	1.532577
C8	C10	1.530258
C9	H20	1.089758
C9	H21	1.088956
C10	C13	1.394139
C10	C14	1.391986
C11	C12	1.524070
C11	H22	1.094511
C11	H23	1.088448
C12	H25	1.091112
C12	H24	1.091098
C13	C15	1.386756
C14	C16	1.384444
C14	H26	1.080369
C15	C18	1.383361
C15	H27	1.080854
C16	C18	1.383099
C16	H28	1.080691
C17	H29	1.079138
C19	H30	1.078661

Solvation input


CPCM Dielectric	-0.02936817Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1699.07838748	Eh
Nuclear Repulsion	1766.93652402	Eh
Electronic Energy	-3466.01491150	Eh
One Electron Energy	-5843.94433902	Eh
Two Electron Energy	2377.92942752	Eh
Potential Energy	-3393.67961845	Eh
Kinetic Energy	1694.60123097	Eh
Virial Ratio	2.00264201
Dispersion correction	-0.017630500	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.21117	15.56097	-0.65019
y	-2.52423	0.66147	-1.86276
z	8.52880	-8.89349	-0.36469
μ [Debye]			5.09984

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1699.07838748	Eh
CPCM Dielectric	-0.02936817	Eh
Nuclear Repulsion	1766.93652402	Eh
Dispersion correction	-0.017630500	Eh

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